CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111675_s0_p7 (12742)

Formula C₄H₁₂NO₂P

MW 137.12

InChIKey RZRFDYWPDLJLMD-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.46

logP -0.5261

PSA 88.41

MR 35.4704

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.32769

PM7_Total_Energy_ev -1606.2088

PM7_Electronic_Energy_ev -7283.8853

PM7_Dipole_Debye 5.07819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev 1.743

PM7_COSMO_Area_square_ang 155.64

PM7_COSMO_Volue_cubic_ang 157.67

PM7_Electron_Affinity_ev -1.743

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 10.515

PM7_Global_Hardness_ev 5.2575

PM7_Global_Softness_ev 0.1902044698050404

PM7_Chemical_Potential_ev -3.5145

PM7_Electronigativity_ev 3.5145

PM7_Back_Donation_Energy_ev -1.314375

PM7_Electrophilicity_ev 1.1746752496433666

OPENEYE_Name [(1~{R})-3-azaniumyl-1-methyl-propyl]phosphinate

SMILES CC(CC[NH3+])P(=O)[O-]

Canonical_SMILES C[C@@H]([P@@H](=O)O)CC[NH3+]

InChI 1/C4H12NO2P/c1-4(2-3-5)8(6)7/h4,8H,2-3,5H2,1H3,(H,6,7)/f/h5H

InChI_3D 1S/C4H12NO2P/c1-4(2-3-5)8(6)7/h4,8H,2-3,5H2,1H3,(H,6,7)/p+1/t4-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(6,7)/F:m/E:m/CRV:8.5/rA:20cCCCCN+OO-PHHHHHHHHHHHH/rB:;s2;s1s2;s3;;;s4d6s7;s1;s1;s1;s2;s2;s3;s3;s4;s5;s5;s8;s5;/rC:;0,2,0;0,3,0;0,1,0;0,4,0;-1,0,0;-2,1,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;.5,1,0;-.5,4,0;.5,4,0;-1,1.5,0;0,4.5,0;

Duplicates CHEMBL111675_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111675_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111675_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111675_s0_p7.sdf

Formula	C₄H₁₂NO₂P
MW	137.12
InChIKey	RZRFDYWPDLJLMD-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.46
logP	-0.5261
PSA	88.41
MR	35.4704
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.32769
PM7_Total_Energy_ev	-1606.2088
PM7_Electronic_Energy_ev	-7283.8853
PM7_Dipole_Debye	5.07819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	1.743
PM7_COSMO_Area_square_ang	155.64
PM7_COSMO_Volue_cubic_ang	157.67
PM7_Electron_Affinity_ev	-1.743
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	10.515
PM7_Global_Hardness_ev	5.2575
PM7_Global_Softness_ev	0.1902044698050404
PM7_Chemical_Potential_ev	-3.5145
PM7_Electronigativity_ev	3.5145
PM7_Back_Donation_Energy_ev	-1.314375
PM7_Electrophilicity_ev	1.1746752496433666
OPENEYE_Name	[(1~{R})-3-azaniumyl-1-methyl-propyl]phosphinate
SMILES	CC(CC[NH3+])P(=O)[O-]
Canonical_SMILES	C[C@@H]([P@@H](=O)O)CC[NH3+]
InChI	1/C4H12NO2P/c1-4(2-3-5)8(6)7/h4,8H,2-3,5H2,1H3,(H,6,7)/f/h5H
InChI_3D	1S/C4H12NO2P/c1-4(2-3-5)8(6)7/h4,8H,2-3,5H2,1H3,(H,6,7)/p+1/t4-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(6,7)/F:m/E:m/CRV:8.5/rA:20cCCCCN+OO-PHHHHHHHHHHHH/rB:;s2;s1s2;s3;;;s4d6s7;s1;s1;s1;s2;s2;s3;s3;s4;s5;s5;s8;s5;/rC:;0,2,0;0,3,0;0,1,0;0,4,0;-1,0,0;-2,1,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;.5,1,0;-.5,4,0;.5,4,0;-1,1.5,0;0,4.5,0;
Duplicates	CHEMBL111675_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111675_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111675_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111675_s0_p7.sdf